Compound Detail
CHEMBL414669
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CN1CCN(N(C)c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
Basic Information
| ChEMBL ID | CHEMBL414669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMUIAKYOGHHOQR-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
2.48
ALogP
8
HBA
2
HBD
104.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.6
IC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL3349 | Ki | 9.6 | 9.6 | 0.2 | 1 |
| Osteoclast CHEMBL612548 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 6.05 | 6.05 | 890.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 5.05 | 5.05 | 8900.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 470.0 | nM | Rattus norvegicus |
| MRT | 1.033 | hr | Rattus norvegicus |
| T1/2 | 1.533 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 0.25 | nM | 9.6 | Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate | 16302794 |
| Osteoclast | IC50 | = | 11.0 | nM | 7.96 | In vitro bone resorption in isolated rabbit osteoclasts | 16302794 |
| Cathepsin B | Ki | = | 890.0 | nM | 6.05 | Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrat... | 16302794 |
| Procathepsin L | Ki | = | 8900.0 | nM | 5.05 | Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate | 16302794 |
| Cathepsin S | Ki | = | 21000.0 | nM | 4.68 | Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate | 16302794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302794 | 10.1021/jm058198r | Rattus norvegicus | 3 |
| 16302794 | 10.1021/jm058198r | Cathepsin K | 1 |
| 16302794 | 10.1021/jm058198r | Cathepsin B | 1 |
| 16302794 | 10.1021/jm058198r | Procathepsin L | 1 |
| 16302794 | 10.1021/jm058198r | Cathepsin S | 1 |
| 16302794 | 10.1021/jm058198r | Osteoclast | 1 |
Data from ChEMBL 36 via Core Engine